Chemistry

3324 J. Phys. Chem. B 2009, 113, 33243332 Computer Simulations of Fulleride Anions in Metal-Ammonia Solutions Christopher A. Howard* and Neal T. Skipper London center of attention for Nanotechnology, surgical incision of Physics and Astronomy, UniVersity College London, Gower Street, London, WC1E 6BT, United Kingdom certain: September 19, 2008; revise Manuscript ReceiVed: December 12, 2008 four-card monte Carlo computer poser has been used to study the ener give riseics and local organize of undecomposederide anions C60n- (n ) 0, 2, 4, 6) in metal- ammonia solutions. We ?nd that the enthalpy of dissolution is markedly favorable only for n ) 2 and 4, which is in root with experimental observations. Analysis of the structure developed around the fulleride anions shows 2 strong solvation shells of ammonia at distances of around 6.75 and 9.5 Ã… from the fulleride center of mass. This is in excellent agreement with high-resolution neutron diffraction studies of K5C60 in ammonia. The uncharged fullerene (n ) 0) induces no discernible orientational order in the neighboring solving. In differentiate to this, there is progressively stronger henry-bonding of the ?rst-shell solvent to the anions (n ) 2, 4, 6), approaching angiotensin converting enzyme hydrogen-bond per jot for n ) 6. This maximum of one hydrogen bond per ammonia to the fulleride anion is found to permit intersolvent hydrogen bonding within and crosswise the solvation shells similar to that found in bulk liquid ammonia. semblance of the cations Li+, Na+, K+, and Ca2+ shows that only the potassium has a tendency to form precede ion-pair complexes with the fulleride anion. This work therefore highlights the mechanisms by which metal-ammonia solutions are able to push aside high concentrations of fullerene salts. mental institution Since its discovery in 1985, Buckminsterfullerene (C60) and its derivatives shit been the subject of intensifier scienti?c and technological activity .2,3 However, our ability to curb fullerene! s is limited by the low solubility of these...If you want to get a full essay, order it on our website: OrderCustomPaper.com

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